MMsINC Database Search


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MMsINC code: MMs01163679

Type: Neutral
Formula: C₂₄H₂₈N₂O₅

SMILES:

o1c2cc(n(c2cc1C)Cc1ccc(OC)cc1)C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C24H28N2O5/c1-4-30-24(28)18-9-11-25(12-10-18)23(27)21-14-22-20(13-16(2)31-22)26(21)15-17-5-7-19(29-3)8-6-17/h5-8,13-14,18H,4,9-12,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4789 kcal/mol

Physical Properties
Molecular Weight: 424.497 g/mol	logS: -4.50521	SlogP: 4.28132	Reactive groups: 0

Topological Properties
Globularity: 0.0459728	Sterimol/B1: 3.57954	Sterimol/B2: 3.94328	Sterimol/B3: 6.54424
Sterimol/B4: 7.10612	Sterimol/L: 20.2598

Surface and Volume Properties
Accessible surface: 728.317	Positive charged surface: 518.247	Negative charged surface: 210.07	Volume: 409.625
Hydrophobic surface: 623.253	Hydrophilic surface: 105.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.